1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 343978
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1C1CCN(c2c3c(nc(cc3C)C)ncn2)CC1)C(C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-11(2)16-23-19(26-24-16)14-5-7-25(8-6-14)18-15-12(3)9-13(4)22-17(15)20-10-21-18/h9-11,14H,5-8H2,1-4H3
• InChIKey: KDSMFLFVCYWTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.966226
• LogD (pH = 7.4): 3.974525
• Log P: 3.9746318
• 摩尔折射率: 103.27 cm^3
• 极化性: 37.703465 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.23
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3